[(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate

C104H196O30 — CID 158340936

IUPAC[(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
SMILESCCCC(O)C(CC)C(=O)OCC1O[C@H](O[C@@H]2OC(COC(=O)C(CC)C(O)CCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OCC1O[C@H](O[C@@H]2OC(COC(=O)[C@H](CCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C76H146O15.C28H50O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-5-9-15(29)13(7-3)25(37)39-11-17-19(31)21(33)23(35)27(41-17)43-28-24(36)22(34)20(32)18(42-28)12-40-26(38)14(8-4)16(30)10-6-2/h61-72,75-84H,5-60H2,1-4H3;13-24,27-36H,5-12H2,1-4H3/t61-,62-,63-,64-,65?,66?,67-,68-,69+,70+,71?,72?,75-,76+;13?,14?,15?,16?,17?,18?,19-,20-,21+,22+,23?,24?,27-,28+/m11/s1
InChIKeyGRDOCERLJXLMKR-XLOOZBEJSA-N
MW1926.68 g/mol
LogP14.88
Rot. Bonds80

About [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate

[(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate (PubChem CID 158340936) has the molecular formula C104H196O30 and a molecular weight of 1926.68 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
PubChem CID158340936
Molecular FormulaC104H196O30
Molecular Weight1926.68 g/mol
Exact Mass1925.38
IUPAC Name[(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
SMILESCCCC(O)C(CC)C(=O)OCC1O[C@H](O[C@@H]2OC(COC(=O)C(CC)C(O)CCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OCC1O[C@H](O[C@@H]2OC(COC(=O)[C@H](CCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C76H146O15.C28H50O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-5-9-15(29)13(7-3)25(37)39-11-17-19(31)21(33)23(35)27(41-17)43-28-24(36)22(34)20(32)18(42-28)12-40-26(38)14(8-4)16(30)10-6-2/h61-72,75-84H,5-60H2,1-4H3;13-24,27-36H,5-12H2,1-4H3/t61-,62-,63-,64-,65?,66?,67-,68-,69+,70+,71?,72?,75-,76+;13?,14?,15?,16?,17?,18?,19-,20-,21+,22+,23?,24?,27-,28+/m11/s1
InChIKeyGRDOCERLJXLMKR-XLOOZBEJSA-N
XLogP14.88
TPSA484.26 Ų
H-Bond Donors16
H-Bond Acceptors30
Rotatable Bonds80
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001926.68
LogP ≤ 514.88
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate?
The IUPAC name of [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate (CID 158340936) is [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate.
What is the SMILES notation for [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate?
The canonical SMILES for [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate is CCCC(O)C(CC)C(=O)OCC1O[C@H](O[C@@H]2OC(COC(=O)C(CC)C(O)CCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OCC1O[C@H](O[C@@H]2OC(COC(=O)[C@H](CCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate?
The InChIKey is GRDOCERLJXLMKR-XLOOZBEJSA-N. The full InChI is InChI=1S/C76H146O15.C28H50O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-5-9-15(29)13(7-3)25(37)39-11-17-19(31)21(33)23(35)27(41-17)43-28-24(36)22(34)20(32)18(42-28)12-40-26(38)14(8-4)16(30)10-6-2/h61-72,75-84H,5-60H2,1-4H3;13-24,27-36H,5-12H2,1-4H3/t61-,62-,63-,64-,65?,66?,67-,68-,69+,70+,71?,72?,75-,76+;13?,14?,15?,16?,17?,18?,19-,20-,21+,22+,23?,24?,27-,28+/m11/s1.
What are the key properties of [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate?
[(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate has a molecular weight of 1926.68 g/mol, XLogP of 14.88, 80 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[(2S,4S,5S)-6-[(2-ethyl-3-hydroxyhexanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxyhexanoate;[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate is sourced from PubChem (CID 158340936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).